#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:01:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179274 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/94/4319457.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4319457
loop_
_publ_author_name
'Dell T. Rosa'
'Jeanette A. Krause Bauer'
'Michael J. Baldwin'
_publ_contact_author_address
;     Department of Chemistry
      University of Cincinnati
      Cincinnati, OH 45221-0172 USA
;
_publ_contact_author_email       jeanette.krause@uc.edu
_publ_contact_author_fax         '513 556 9239'
_publ_contact_author_name        'Dr. Jeanette A. Krause Bauer'
_publ_contact_author_phone       '513 556 9226'
_publ_section_title
;
 Structural and Spectroscopic Studies of the Versatile Coordination
 Chemistry of the Chiral Ligand N,N-Bis(1-propan-2-onyl
 oxime)-l-methionine N'-Methylamide with NiII and ZnII
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1606
_journal_page_last               1613
_journal_paper_doi               10.1021/ic000971f
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        'see text'
_chemical_formula_moiety
'C12 H24 N5 Ni O6 S +1, N O3 -1, C13 H27 N5 Ni O7 S +1, N O3 -1, 0.5(C H4 O)'
_chemical_formula_sum            'C25 H51 N12 Ni2 O19 S2'
_chemical_formula_weight         1021.34
_chemical_name_systematic
; 
3A: (nitrato-O)[N,N-bis(1-propan-2-only oxime)-L-methionine N'-methylamide] 
nickel(II) nitrate 

3B: (nitrato-O)(methanol)[N,N-bis(1-propan-2-only oxime)-L-methionine 
N'-methylamide] nickel(II) nitrate 
 
;
_chemical_temperature_decomposition 402.5(15)
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.446(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.1231(2)
_cell_length_b                   16.5442(6)
_cell_length_c                   13.6701(5)
_cell_measurement_reflns_used    6393
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.41
_cell_volume                     2217.06(12)
_computing_cell_refinement       'SMART v5.054'
_computing_data_collection       'SMART v5.054 (Siemens, 1997)'
_computing_data_reduction        'SAINT v5.A06 (Siemens, 1997)'
_computing_molecular_graphics    'SHELXTL v5.03'
_computing_publication_material  'SHELXTL v5.03'
_computing_structure_refinement  'SHELXTL v5.03'
_computing_structure_solution    'SHELXTL v5.03 (Siemens, 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device_type  'SMART 1K Platform CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14597
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_T_max  0.9408
_exptl_absorpt_correction_T_min  0.6376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.668
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       0.0015(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         9049
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0855P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                7358
_reflns_number_total             9049
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000971f_1.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '401--404 (decomp)'. The value was changed to '402.5(15)' - the
average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4319457
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ni1 Ni 0.44562(6) 0.36477(3) 0.90466(4) 0.01730(15) Uani 1 d . .
S1 S 0.60269(14) 0.43091(9) 0.81798(10) 0.0260(3) Uani 1 d . .
O1 O 0.3034(4) 0.3249(2) 1.0766(3) 0.0288(9) Uani 1 d . .
H1 H 0.3571 0.3560 1.0963 0.043 Uiso 1 d . .
O2 O 0.2454(4) 0.5063(2) 0.8387(3) 0.0247(8) Uani 1 d . .
H2 H 0.3136 0.5191 0.9028 0.037 Uiso 1 d . .
O3 O 0.5936(3) 0.2756(2) 0.9469(2) 0.0205(7) Uani 1 d . .
O4 O 0.5205(4) 0.4289(2) 1.0326(2) 0.0198(7) Uani 1 d . .
O5 O 0.4805(4) 0.5504(2) 0.9684(3) 0.0278(9) Uani 1 d . .
O6 O 0.6045(4) 0.5328(2) 1.1216(3) 0.0294(9) Uani 1 d . .
N1 N 0.3657(4) 0.2764(3) 0.7980(3) 0.0205(8) Uani 1 d . .
N2 N 0.3254(5) 0.3063(3) 0.9833(3) 0.0210(9) Uani 1 d . .
N3 N 0.2890(4) 0.4280(3) 0.8194(3) 0.0197(9) Uani 1 d . .
N4 N 0.6736(5) 0.1631(3) 0.8871(3) 0.0237(9) Uani 1 d . .
H4 H 0.6643(5) 0.1286(3) 0.8369(3) 0.028 Uiso 1 calc R .
N5 N 0.5360(4) 0.5053(3) 1.0406(3) 0.0200(9) Uani 1 d . .
C1 C 0.2955(6) 0.2140(3) 0.8474(4) 0.0264(12) Uani 1 d . .
H1A H 0.2066(6) 0.2005(3) 0.8008(4) 0.032 Uiso 1 calc R .
H1B H 0.3515(6) 0.1642(3) 0.8582(4) 0.032 Uiso 1 calc R .
C2 C 0.2717(6) 0.2398(3) 0.9456(4) 0.0233(11) Uani 1 d . .
C3 C 0.2657(6) 0.3138(3) 0.7122(4) 0.0256(12) Uani 1 d . .
H3A H 0.1853(6) 0.2779(3) 0.6917(4) 0.031 Uiso 1 calc R .
H3B H 0.3073(6) 0.3186(3) 0.6542(4) 0.031 Uiso 1 calc R .
C4 C 0.2188(6) 0.3965(3) 0.7368(4) 0.0215(11) Uani 1 d . .
C5 C 0.4882(6) 0.2365(3) 0.7748(4) 0.0253(11) Uani 1 d . .
H5 H 0.4609(6) 0.1824(3) 0.7437(4) 0.030 Uiso 1 calc R .
C6 C 0.5884(5) 0.2247(3) 0.8772(4) 0.0196(10) Uani 1 d . .
C7 C 0.5638(5) 0.2841(3) 0.7076(4) 0.0282(11) Uani 1 d . .
H7A H 0.6109(5) 0.2444(3) 0.6739(4) 0.034 Uiso 1 calc R .
H7B H 0.4941(5) 0.3113(3) 0.6540(4) 0.034 Uiso 1 calc R .
C8 C 0.6685(6) 0.3478(3) 0.7576(4) 0.0293(12) Uani 1 d . .
H8A H 0.7108(6) 0.3703(3) 0.7056(4) 0.035 Uiso 1 calc R .
H8B H 0.7413(6) 0.3206(3) 0.8089(4) 0.035 Uiso 1 calc R .
C9 C 0.1913(7) 0.1846(4) 0.9957(5) 0.0356(14) Uani 1 d . .
H9A H 0.1832(7) 0.2087(4) 1.0594(5) 0.053 Uiso 1 calc R .
H9B H 0.2380(7) 0.1324(4) 1.0094(5) 0.053 Uiso 1 calc R .
H9C H 0.1001(7) 0.1765(4) 0.9511(5) 0.053 Uiso 1 calc R .
C10 C 0.1027(6) 0.4339(3) 0.6650(4) 0.0312(12) Uani 1 d . .
H10A H 0.0839(6) 0.4869(3) 0.6905(4) 0.047 Uiso 1 calc R .
H10B H 0.0222(6) 0.3992(3) 0.6570(4) 0.047 Uiso 1 calc R .
H10C H 0.1245(6) 0.4405(3) 0.5995(4) 0.047 Uiso 1 calc R .
C11 C 0.7820(6) 0.1501(3) 0.9778(4) 0.0283(12) Uani 1 d . .
H11A H 0.8331(6) 0.1013(3) 0.9696(4) 0.042 Uiso 1 calc R .
H11B H 0.7425(6) 0.1435(3) 1.0358(4) 0.042 Uiso 1 calc R .
H11C H 0.8436(6) 0.1968(3) 0.9890(4) 0.042 Uiso 1 calc R .
C12 C 0.5087(7) 0.4858(4) 0.7081(4) 0.0367(14) Uani 1 d . .
H12A H 0.4664(7) 0.5336(4) 0.7298(4) 0.055 Uiso 1 calc R .
H12B H 0.4376(7) 0.4508(4) 0.6676(4) 0.055 Uiso 1 calc R .
H12C H 0.5711(7) 0.5026(4) 0.6675(4) 0.055 Uiso 1 calc R .
Ni2 Ni 0.94833(7) 0.28558(3) 1.39518(4) 0.0201(2) Uani 1 d . .
S2 S 0.92382(14) 0.36519(9) 1.00047(10) 0.0314(3) Uani 1 d . .
O7 O 0.8153(4) 0.3388(2) 1.5691(3) 0.0316(10) Uani 1 d . .
H7 H 0.8537 0.2933 1.6002 0.047 Uiso 1 d . .
O8 O 0.7352(4) 0.1489(2) 1.3696(3) 0.0335(10) Uani 1 d . .
H8 H 0.8255 0.1239 1.4050 0.050 Uiso 1 d . .
O9 O 1.0988(3) 0.3713(2) 1.4146(2) 0.0230(7) Uani 1 d . .
O10 O 1.0535(4) 0.2297(2) 1.5219(3) 0.0298(9) Uani 1 d . .
O11 O 0.9855(5) 0.1044(2) 1.4843(3) 0.0326(10) Uani 1 d . .
O12 O 1.1422(5) 0.1299(2) 1.6196(3) 0.0429(12) Uani 1 d . .
O13 O 1.0593(5) 0.2248(2) 1.3049(3) 0.0377(10) Uani 1 d . .
N6 N 0.8552(4) 0.3677(3) 1.2798(3) 0.0215(8) Uani 1 d . .
N7 N 0.8335(5) 0.3506(3) 1.4716(3) 0.0224(9) Uani 1 d . .
N8 N 0.7816(5) 0.2186(3) 1.3309(3) 0.0227(9) Uani 1 d . .
N9 N 1.1555(4) 0.4865(3) 1.3480(3) 0.0211(9) Uani 1 d . .
H9 H 1.1365 0.5236 1.3069 0.025 Uiso 1 d . .
N10 N 1.0606(5) 0.1527(3) 1.5423(3) 0.0269(10) Uani 1 d . .
C13 C 0.7884(6) 0.4327(3) 1.3257(4) 0.0244(11) Uani 1 d . .
H13A H 0.6971(6) 0.4435(3) 1.2808(4) 0.029 Uiso 1 calc R .
H13B H 0.8429(6) 0.4828(3) 1.3295(4) 0.029 Uiso 1 calc R .
C14 C 0.7724(6) 0.4133(3) 1.4293(4) 0.0241(11) Uani 1 d . .
C15 C 0.7566(6) 0.3192(3) 1.2049(4) 0.0262(12) Uani 1 d . .
H15A H 0.8002(6) 0.3020(3) 1.1510(4) 0.031 Uiso 1 calc R .
H15B H 0.6774(6) 0.3536(3) 1.1734(4) 0.031 Uiso 1 calc R .
C16 C 0.7063(6) 0.2452(3) 1.2493(4) 0.0219(11) Uani 1 d . .
C17 C 0.9729(5) 0.4006(3) 1.2449(3) 0.0197(10) Uani 1 d . .
H17 H 1.0098(5) 0.3544(3) 1.2127(3) 0.024 Uiso 1 calc R .
C18 C 1.0814(5) 0.4201(3) 1.3423(3) 0.0212(10) Uani 1 d . .
C19 C 0.9438(6) 0.4684(3) 1.1662(4) 0.0285(12) Uani 1 d . .
H19A H 1.0317(6) 0.4891(3) 1.1571(4) 0.034 Uiso 1 calc R .
H19B H 0.8979(6) 0.5133(3) 1.1925(4) 0.034 Uiso 1 calc R .
C20 C 0.8545(6) 0.4428(3) 1.0627(4) 0.0341(13) Uani 1 d . .
H20A H 0.8375(6) 0.4909(3) 1.0182(4) 0.041 Uiso 1 calc R .
H20B H 0.7653(6) 0.4243(3) 1.0716(4) 0.041 Uiso 1 calc R .
C21 C 0.6929(7) 0.4706(4) 1.4773(4) 0.0340(14) Uani 1 d . .
H21A H 0.6908(7) 0.4504(4) 1.5443(4) 0.051 Uiso 1 calc R .
H21B H 0.5994(7) 0.4749(4) 1.4350(4) 0.051 Uiso 1 calc R .
H21C H 0.7362(7) 0.5239(4) 1.4839(4) 0.051 Uiso 1 calc R .
C22 C 0.5781(6) 0.2073(3) 1.1927(4) 0.0296(12) Uani 1 d . .
H22A H 0.5580(6) 0.1603(3) 1.2301(4) 0.044 Uiso 1 calc R .
H22B H 0.5876(6) 0.1901(3) 1.1262(4) 0.044 Uiso 1 calc R .
H22C H 0.5035(6) 0.2465(3) 1.1841(4) 0.044 Uiso 1 calc R .
C23 C 1.2621(5) 0.5040(3) 1.4393(4) 0.0239(11) Uani 1 d . .
H23A H 1.3067(5) 0.5552(3) 1.4307(4) 0.036 Uiso 1 calc R .
H23B H 1.3297(5) 0.4604(3) 1.4514(4) 0.036 Uiso 1 calc R .
H23C H 1.2214(5) 0.5082(3) 1.4971(4) 0.036 Uiso 1 calc R .
C24 C 1.0292(6) 0.4187(4) 0.9362(5) 0.0403(14) Uani 1 d . .
H24A H 1.0724(6) 0.3804(4) 0.8991(5) 0.060 Uiso 1 calc R .
H24B H 1.0997(6) 0.4482(4) 0.9853(5) 0.060 Uiso 1 calc R .
H24C H 0.9734(6) 0.4571(4) 0.8886(5) 0.060 Uiso 1 calc R .
C25 C 1.0390(9) 0.1463(5) 1.2585(6) 0.059(2) Uani 1 d . .
H25A H 1.1091(9) 0.1365(5) 1.2217(6) 0.088 Uiso 1 calc R .
H25B H 0.9486(9) 0.1438(5) 1.2115(6) 0.088 Uiso 1 calc R .
H25C H 1.0457(9) 0.1049(5) 1.3108(6) 0.088 Uiso 1 calc R .
N11 N 0.6047(5) -0.0186(3) 0.7646(3) 0.0274(10) Uani 1 d . .
O14 O 0.5747(4) 0.0474(2) 0.7210(3) 0.0304(9) Uani 1 d . .
O15 O 0.6834(4) -0.0205(2) 0.8516(3) 0.0295(9) Uani 1 d . .
O16 O 0.5563(4) -0.0836(2) 0.7215(3) 0.0350(9) Uani 1 d . .
N12 N -0.0929(5) 0.1902(3) 0.7324(3) 0.0249(10) Uani 1 d . .
O17 O -0.0846(5) 0.1291(2) 0.7858(3) 0.0368(10) Uani 1 d . .
O18 O -0.1592(4) 0.1888(2) 0.6423(3) 0.0316(9) Uani 1 d . .
O19 O -0.0338(5) 0.2546(2) 0.7686(3) 0.0383(10) Uani 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ni1 O4 107.4(2) . . y
N3 Ni1 N2 93.6(2) . . y
O4 Ni1 N2 86.4(2) . . y
N3 Ni1 O3 159.95(15) . . y
O4 Ni1 O3 92.48(13) . . y
N2 Ni1 O3 90.0(2) . . y
N3 Ni1 N1 81.2(2) . . y
O4 Ni1 N1 166.0(2) . . y
N2 Ni1 N1 81.9(2) . . y
O3 Ni1 N1 79.85(15) . . y
N3 Ni1 S1 90.05(13) . . y
O4 Ni1 S1 92.02(10) . . y
N2 Ni1 S1 176.31(13) . . y
O3 Ni1 S1 86.67(10) . . y
N1 Ni1 S1 99.19(12) . . y
C12 S1 C8 100.3(3) . . y
C12 S1 Ni1 110.7(2) . . y
C8 S1 Ni1 103.7(2) . . y
C6 O3 Ni1 111.8(3) . . y
N5 O4 Ni1 127.3(3) . . y
C3 N1 C1 109.6(4) . . y
C3 N1 C5 116.9(4) . . y
C1 N1 C5 107.4(4) . . y
C3 N1 Ni1 109.4(3) . . y
C1 N1 Ni1 108.2(3) . . y
C5 N1 Ni1 105.0(3) . . y
C2 N2 O1 114.4(4) . . y
C2 N2 Ni1 116.3(4) . . y
O1 N2 Ni1 129.1(3) . . y
C4 N3 O2 113.9(4) . . y
C4 N3 Ni1 118.8(3) . . y
O2 N3 Ni1 127.3(3) . . y
C6 N4 C11 122.5(4) . . y
O6 N5 O5 121.8(4) . . y
O6 N5 O4 118.1(4) . . y
O5 N5 O4 120.1(4) . . y
C2 C1 N1 114.2(4) . . y
N2 C2 C1 117.6(5) . . y
N2 C2 C9 124.5(5) . . y
C1 C2 C9 117.8(5) . . y
N1 C3 C4 113.1(4) . . y
N3 C4 C10 126.4(5) . . y
N3 C4 C3 115.2(5) . . y
C10 C4 C3 118.4(5) . . y
N1 C5 C6 104.9(4) . . y
N1 C5 C7 117.1(4) . . y
C6 C5 C7 107.2(4) . . y
O3 C6 N4 122.3(5) . . y
O3 C6 C5 120.1(4) . . y
N4 C6 C5 117.5(4) . . y
C8 C7 C5 118.4(4) . . y
C7 C8 S1 115.7(4) . . y
O10 Ni2 N8 109.0(2) . . y
O10 Ni2 O9 89.40(15) . . y
N8 Ni2 O9 161.12(15) . . y
O10 Ni2 N7 92.7(2) . . y
N8 Ni2 N7 89.5(2) . . y
O9 Ni2 N7 94.0(2) . . y
O10 Ni2 N6 167.3(2) . . y
N8 Ni2 N6 82.0(2) . . y
O9 Ni2 N6 80.3(2) . . y
N7 Ni2 N6 80.8(2) . . y
O10 Ni2 O13 92.3(2) . . y
N8 Ni2 O13 89.6(2) . . y
O9 Ni2 O13 85.3(2) . . y
N7 Ni2 O13 174.9(2) . . y
N6 Ni2 O13 94.2(2) . . y
C20 S2 C24 103.5(3) . . y
C18 O9 Ni2 112.9(3) . . y
N10 O10 Ni2 128.4(3) . . y
C25 O13 Ni2 130.4(4) . . y
C15 N6 C13 112.7(4) . . y
C15 N6 C17 115.6(4) . . y
C13 N6 C17 110.7(4) . . y
C15 N6 Ni2 105.5(3) . . y
C13 N6 Ni2 108.3(3) . . y
C17 N6 Ni2 103.3(3) . . y
C14 N7 O7 112.4(4) . . y
C14 N7 Ni2 118.0(3) . . y
O7 N7 Ni2 129.5(3) . . y
C16 N8 O8 115.8(4) . . y
C16 N8 Ni2 116.5(4) . . y
O8 N8 Ni2 127.5(3) . . y
C18 N9 C23 120.2(4) . . y
O12 N10 O11 121.8(5) . . y
O12 N10 O10 118.3(5) . . y
O11 N10 O10 120.0(5) . . y
N6 C13 C14 114.3(4) . . y
N7 C14 C21 124.8(5) . . y
N7 C14 C13 116.7(5) . . y
C21 C14 C13 118.4(5) . . y
N6 C15 C16 113.5(4) . . y
N8 C16 C22 125.0(5) . . y
N8 C16 C15 116.6(5) . . y
C22 C16 C15 118.3(4) . . y
N6 C17 C19 117.5(4) . . y
N6 C17 C18 104.8(4) . . y
C19 C17 C18 115.3(4) . . y
O9 C18 N9 121.5(4) . . y
O9 C18 C17 118.6(4) . . y
N9 C18 C17 119.9(4) . . y
C17 C19 C20 114.3(4) . . y
C19 C20 S2 115.3(4) . . y
O14 N11 O15 119.8(5) . . y
O14 N11 O16 120.1(4) . . y
O15 N11 O16 120.1(5) . . y
O17 N12 O18 120.5(5) . . y
O17 N12 O19 120.2(5) . . y
O18 N12 O19 119.3(5) . . y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N3 2.011(4) . y
Ni1 O4 2.024(3) . y
Ni1 N2 2.055(4) . y
Ni1 O3 2.079(3) . y
Ni1 N1 2.080(4) . y
Ni1 S1 2.4637(15) . y
S1 C12 1.809(6) . y
S1 C8 1.814(5) . y
O1 N2 1.383(5) . y
O2 N3 1.414(5) . y
O3 C6 1.263(6) . y
O4 N5 1.275(5) . y
O5 N5 1.253(5) . y
O6 N5 1.238(5) . y
N1 C3 1.480(7) . y
N1 C1 1.506(7) . y
N1 C5 1.507(7) . y
N2 C2 1.277(7) . y
N3 C4 1.285(7) . y
N4 C6 1.320(6) . y
N4 C11 1.452(6) . y
C1 C2 1.484(7) . y
C2 C9 1.499(8) . y
C3 C4 1.514(7) . y
C4 C10 1.467(7) . y
C5 C6 1.522(7) . y
C5 C7 1.550(7) . y
C7 C8 1.529(8) . y
Ni2 O10 2.017(4) . y
Ni2 N8 2.027(5) . y
Ni2 O9 2.049(4) . y
Ni2 N7 2.050(4) . y
Ni2 N6 2.117(4) . y
Ni2 O13 2.118(4) . y
S2 C20 1.778(6) . y
S2 C24 1.779(6) . y
O7 N7 1.404(5) . y
O8 N8 1.398(5) . y
O9 C18 1.254(6) . y
O10 N10 1.304(6) . y
O11 N10 1.242(6) . y
O12 N10 1.227(6) . y
O13 C25 1.438(8) . y
N6 C15 1.475(7) . y
N6 C13 1.490(7) . y
N6 C17 1.493(6) . y
N7 C14 1.272(7) . y
N8 C16 1.263(6) . y
N9 C18 1.321(6) . y
N9 C23 1.461(6) . y
C13 C14 1.499(7) . y
C14 C21 1.496(8) . y
C15 C16 1.511(7) . y
C16 C22 1.474(8) . y
C17 C19 1.531(6) . y
C17 C18 1.534(7) . y
C19 C20 1.536(8) . y
N11 O14 1.245(6) . y
N11 O15 1.256(6) . y
N11 O16 1.265(6) . y
N12 O17 1.237(6) . y
N12 O18 1.248(6) . y
N12 O19 1.259(6) . y
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 O15 . . 2_657 0.75 2.24 2.731(5) 124.6 y
O1 H1 O4 . . 1_555 0.75 2.38 2.968(5) 136.5 y
O1 H1 O16 . . 2_657 0.75 2.62 3.158(5) 103.2 y
O2 H2 O5 . . 1_555 1.00 1.78 2.690(5) 150.4 y
O7 H7 O18 . . 1_656 0.91 1.84 2.665(5) 151.2 y
O7 H7 O19 . . 1_656 0.91 2.39 3.103(6) 136.3 y
O8 H8 O11 . . 1_555 1.01 1.74 2.727(6) 164.8 y
O2 H2 N5 . . 1_555 1.00 2.56 3.496(6) 156.9 y
O7 H7 N12 . . 1_656 0.91 2.45 3.295(6) 156.7 y
O8 H8 N10 . . 1_555 1.01 2.68 3.542(7) 143.4 y
N4 H4 O14 . . 1_555 0.88 2.10 2.948(6) 160.9 y
N4 H4 O15 . . 1_555 0.88 2.48 3.082(6) 126.2 y
N9 H9 O17 . . 2_657 0.82 2.14 2.963(6) 173.3 y
N4 H4 N11 . . 1_555 0.88 2.64 3.427(6) 149.4 y
C3 H3A O10 . . 1_454 0.99 2.50 3.245(6) 131.6 y
C13 H13B O12 . . 2_758 0.99 2.53 3.382(7) 144.6 y
C15 H15B O4 . . 1_555 0.99 2.50 3.428(7) 155.7 y
C20 H20B O4 . . 1_555 0.99 2.40 3.311(7) 152.3 y
C1 H1B O6 . . 2_647 0.99 2.22 3.159(7) 157.2 y
C19 H19A O17 . . 2_657 0.99 2.46 3.012(6) 114.7 y
C19 H19B O17 . . 2_657 0.99 2.66 3.012(6) 101.4 y
C1 H1A O19 . . 1_555 0.99 2.53 3.307(8) 135.5 y
C5 H5 O14 . . 1_555 1.00 2.57 3.378(6) 138.2 y
C3 H3A O12 . . 1_454 0.99 2.63 3.410(7) 135.2 y
C7 H7A O18 . . 1_655 0.99 2.64 3.521(6) 148.8 y
C8 H8A O7 . . 1_554 0.99 2.42 3.283(6) 145.4 y
C9 H9C O17 . . 1_555 0.98 2.67 3.589(8) 156.9 y
C10 H10B O7 . . 1_454 0.98 2.36 3.279(8) 155.8 y
C10 H10C O9 . . 1_454 0.98 2.73 3.567(6) 144.0 y
C11 H11A O15 . . 1_555 0.98 2.78 3.328(7) 115.8 y
C13 H13A O6 . . 1_555 0.99 2.60 3.377(6) 135.0 y
C13 H13A O16 . . 2_657 0.99 2.60 3.397(7) 138.0 y
C25 H25C O11 . . 1_555 0.98 2.59 3.336(9) 132.9 y
